[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol

C35H46O7 — CID 10370973

IUPAC[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCCCCCCCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H](CO)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C35H46O7/c1-3-4-5-6-13-22-38-33-32(39-25-29-18-20-30(37-2)21-19-29)31(23-36)42-35(41-26-28-16-11-8-12-17-28)34(33)40-24-27-14-9-7-10-15-27/h7-12,14-21,31-36H,3-6,13,22-26H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyUGDJQSAFUDABTO-KJQSSVQNSA-N
MW578.75 g/mol
LogP6.46
Rot. Bonds18

About [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 10370973) has the molecular formula C35H46O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID10370973
Molecular FormulaC35H46O7
Molecular Weight578.75 g/mol
Exact Mass578.32
IUPAC Name[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCCCCCCCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H](CO)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C35H46O7/c1-3-4-5-6-13-22-38-33-32(39-25-29-18-20-30(37-2)21-19-29)31(23-36)42-35(41-26-28-16-11-8-12-17-28)34(33)40-24-27-14-9-7-10-15-27/h7-12,14-21,31-36H,3-6,13,22-26H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyUGDJQSAFUDABTO-KJQSSVQNSA-N
XLogP6.46
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol (CID 10370973) is [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol is CCCCCCCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H](CO)[C@H]1OCc1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is UGDJQSAFUDABTO-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H46O7/c1-3-4-5-6-13-22-38-33-32(39-25-29-18-20-30(37-2)21-19-29)31(23-36)42-35(41-26-28-16-11-8-12-17-28)34(33)40-24-27-14-9-7-10-15-27/h7-12,14-21,31-36H,3-6,13,22-26H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 578.75 g/mol, XLogP of 6.46, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 10370973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).